[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate

C14H23N3O3 — CID 61485932

IUPAC[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(N)cn1CCC
InChIInChI=1S/C14H23N3O3/c1-3-5-6-16-13(18)10-20-14(19)12-8-11(15)9-17(12)7-4-2/h8-9H,3-7,10,15H2,1-2H3,(H,16,18)
InChIKeyGTYUMFJXEDCXCH-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.55
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate

[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate (PubChem CID 61485932) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
PubChem CID61485932
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(N)cn1CCC
InChIInChI=1S/C14H23N3O3/c1-3-5-6-16-13(18)10-20-14(19)12-8-11(15)9-17(12)7-4-2/h8-9H,3-7,10,15H2,1-2H3,(H,16,18)
InChIKeyGTYUMFJXEDCXCH-UHFFFAOYSA-N
XLogP1.55
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 4-amino-1-ethylpyrrole-2-carboxylate
CID 61315096
[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61485933
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 55449158
(4-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315483
(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315860
(5-fluoro-2-methylphenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 105374637
(1-ethylpyrazol-4-yl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62127870
methyl 4-amino-1-(2-butoxyethyl)pyrrole-2-carboxylate
CID 54956397
4-amino-N-[2-(carbamoylamino)ethyl]-1-propylpyrrole-2-carboxamide
CID 83107929
4-amino-N-(5-hydroxy-4-methylpentyl)-1-propylpyrrole-2-carboxamide
CID 106152159

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate (CID 61485932) is [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate is CCCCNC(=O)COC(=O)c1cc(N)cn1CCC.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate?
The InChIKey is GTYUMFJXEDCXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-5-6-16-13(18)10-20-14(19)12-8-11(15)9-17(12)7-4-2/h8-9H,3-7,10,15H2,1-2H3,(H,16,18).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 61485932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).